Keyword(s): Human Metabolites
Molecule Category Free-form
UNII LV3JJP9AXQ
EPA CompTox DTXSID901318932

Structure

InChI Key JBOKYJTTWHKTAU-UHFFFAOYSA-N
Smiles O=C(C=CC(C)CCC)CC
InChI
InChI=1/C10H18O/c1-4-6-9(3)7-8-10(11)5-2/h7-9H,4-6H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H18O
Molecular Weight 154.14
AlogP 2.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 17.07
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 93919-88-1
NORMAN SUSDAT
FDA SRS LV3JJP9AXQ
PubChem 3022935